Isotopic effects in structural properties of graphene

Abstract

Isotopic effects are relevant to understand several properties of solids, and have been thoroughly analyzed along the years. These effects may depend on the dimensionality of the considered solid. Here we assess their magnitude for structural properties of graphene, a paradigmatic two-dimensional material. We use path-integral molecular dynamics simulations, a well-suited technique to quantify the influence of nuclear quantum effects on equilibrium variables, especially in cases where anharmonic effects are important. Emphasis is put on interatomic distances and mean-square displacements, as well as on the in-plane area of the graphene layer. At low temperature, the relative difference in C--C distance for ${}^{13}$C and ${}^{14}$C, with respect to ${}^{12}$C, is found to be $-2.5$ and $-4.6\times 10^{-4}$, respectively, larger than in three-dimensional carbon-based materials such as diamond. For the in-plane area, the relative changes amount to $-3.9$ and $-6.9\times 10^{-4}$. The magnitude of anharmonicity in the lattice vibrations is estimated by comparing the internal energy and atomic vibrational amplitudes with those derived from a harmonic approximation.

arXiv comment12 pages, 8 figures

References in corpus (30)

• Thermal Properties of Graphene, Carbon Nanotubes and Nanostructured Carbon Materials
• The structure of suspended graphene sheets
• Intrinsic ripples in graphene
• Thermal properties of graphene: Fundamentals and applications
• High-accuracy first-principles determination of the structural, vibrational and thermodynamical properties of diamond, graphite, and derivatives
• Finite temperature lattice properties of graphene beyond the quasiharmonic approximation
• Nonlinear elasticity of monolayer graphene
• Scaling Properties of Flexible Membranes from Atomistic Simulations: Application to Graphene
• Tuning the thermal conductivity of graphene nanoribbons by edge passivation and isotope engineering: a molecular dynamics study
• Isotopic effects on the thermal conductivity of graphene nanoribbons: localization mechanism
• Scaling behavior and strain dependence of in-plane elastic properties of graphene
• Phonons of graphene and graphitic materials derived from the empirical potential LCBOPII
• Hidden area and mechanical nonlinearities in freestanding graphene
• Properties of discrete breathers in graphane from ab initio simulations
• State-of-the-art models for the phase diagram of carbon and diamond nucleation
• Quasi-harmonic approximation of thermodynamic properties of ice Ih, II, and III
• Isotope effects in ice Ih: A path-integral simulation
• Vibrational properties and diffusion of hydrogen on graphene
• Quantum path integral simulation of isotope effects in the melting temperature of ice Ih
• Surface tension in bilayer membranes with fixed projected area
• Quantum effects in graphene monolayers: Path-integral simulations
• Anharmonic effects in the optical and acoustic bending modes of graphene
• Experimental Phonon Band Structure of Graphene using C${}^{12}andC$^{13}$ Isotopes
• Density functional theory analysis of flexural modes, elastic constants, and corrugations in strained graphene
• Hydrogen and muonium in diamond: A path-integral molecular dynamics simulation
• Elastic properties and mechanical tension of graphene
• Thermodynamic properties of graphene bilayers
• Isotope effects on the lattice parameter of cubic SiC
• Phonon dispersion in two-dimensional solids from atomic probability distributions
• Nuclear quantum effects in graphene bilayers

Cited by in corpus (5)

• Quantum effects in structural and elastic properties of graphite: Path-integral simulations
• Nuclear quantum effects in structural and elastic properties of cubic silicon carbide
• Isotopic effects in chair graphane
• Quantum nuclear motion in silicene: Assessing structural and vibrational properties through path-integral simulations
• Elastic properties of cubic silicon carbide with Si vacancies